CID 5388316

Nsc634677

Structural Information

Molecular Formula
C28H27N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\CC(=O)C2=C(N(C3=CC=CC=C3[N+]2=O)[O-])C)/C(=O)NC4=CC(=C(C=C4)C)C
InChI
InChI=1S/C28H27N5O6S/c1-17-9-13-22(14-10-17)40(38,39)31-30-23(28(35)29-21-12-11-18(2)19(3)15-21)16-26(34)27-20(4)32(36)24-7-5-6-8-25(24)33(27)37/h5-15,31H,16H2,1-4H3,(H,29,35)/b30-23+
InChIKey
UVNNTGSWYKTIGN-JJKYIXSRSA-N
Compound name
(2E)-N-(3,4-dimethylphenyl)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1682 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17548 231.2
[M+Na]+ 584.15742 234.5
[M-H]- 560.16092 238.7
[M+NH4]+ 579.20202 231.5
[M+K]+ 600.13136 224.3
[M+H-H2O]+ 544.16546 223.5
[M+HCOO]- 606.16640 243.9
[M+CH3COO]- 620.18205 251.0
[M+Na-2H]- 582.14287 235.9
[M]+ 561.16765 232.9
[M]- 561.16875 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.